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Rb4Tl(HgCl4)3

Alexandria ALEX

Alex-ID: agm004706366 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rb4Tl(HgCl4)3
Alex-ID
agm004706366
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
629.90
ų
Cell a
9.3533
Å
Cell b
9.3533
Å
Cell c
9.3533
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tl(HgCl4)3
Rb
4.00 · 20.0%
Tl
1.00 · 5.0%
Hg
3.00 · 15.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-1.5052
eV/atom
Corrected total energy
-52.4700
eV
Raw total energy
-52.4700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_9_spg229

Decomposition

Rb2Hg3Cl8 Rb3TlCl6 Rb2HgCl4 TlCl

Computed at

2022-07-03 11:32:16.193035

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004706366).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004706366
data_agm004706366
_cell_length_a     9.35327
_cell_length_b     9.35327
_cell_length_c     9.35327
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       629.89525
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.25000 0.50000 0.75000 1.00000
  Cl2 Cl 0.74816 0.00000 0.74816 1.00000
  Cl3 Cl 0.25184 1.00000 0.25184 1.00000
  Cl4 Cl 0.75000 0.50000 0.25000 1.00000
  Cl5 Cl 0.74816 0.74816 0.00000 1.00000
  Cl6 Cl 0.25184 0.25184 1.00000 1.00000
  Cl7 Cl 0.75000 0.25000 0.50000 1.00000
  Cl8 Cl 0.25000 0.75000 0.50000 1.00000
  Cl9 Cl 0.50000 0.25000 0.75000 1.00000
  Cl10 Cl 0.00000 0.74816 0.74816 1.00000
  Cl11 Cl 0.50000 0.75000 0.25000 1.00000
  Cl12 Cl 1.00000 0.25184 0.25184 1.00000
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